(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one

C51H78O9Si — CID 89207860

IUPAC(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)CC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)OCOC)O2)O1
InChIInChI=1S/C51H78O9Si/c1-7-8-9-10-11-21-28-44(56-37-54-5)46-30-32-48(59-46)49-33-31-47(60-49)45(57-38-55-6)29-22-13-12-16-23-40(35-41-34-39(2)58-50(41)52)36-51(3,4)61(53,42-24-17-14-18-25-42)43-26-19-15-20-27-43/h13-15,17-20,22,24-27,34,39-40,44-49,53H,7-12,16,21,23,28-33,35-38H2,1-6H3/b22-13+/t39-,40+,44+,45+,46+,47+,48+,49+/m0/s1
InChIKeyZFTLLAMAZDYXMY-MXENKIASSA-N
MW863.26 g/mol
LogP9.73
Rot. Bonds29

About (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one

(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one (PubChem CID 89207860) has the molecular formula C51H78O9Si and a molecular weight of 863.26 g/mol. Its IUPAC name is (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one
PubChem CID89207860
Molecular FormulaC51H78O9Si
Molecular Weight863.26 g/mol
Exact Mass862.54
IUPAC Name(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one
SMILESCCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)CC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)OCOC)O2)O1
InChIInChI=1S/C51H78O9Si/c1-7-8-9-10-11-21-28-44(56-37-54-5)46-30-32-48(59-46)49-33-31-47(60-49)45(57-38-55-6)29-22-13-12-16-23-40(35-41-34-39(2)58-50(41)52)36-51(3,4)61(53,42-24-17-14-18-25-42)43-26-19-15-20-27-43/h13-15,17-20,22,24-27,34,39-40,44-49,53H,7-12,16,21,23,28-33,35-38H2,1-6H3/b22-13+/t39-,40+,44+,45+,46+,47+,48+,49+/m0/s1
InChIKeyZFTLLAMAZDYXMY-MXENKIASSA-N
XLogP9.73
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.26
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one?
The IUPAC name of (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one (CID 89207860) is (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one is CCCCCCCC[C@@H](OCOC)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@@H](C/C=C/CCC[C@H](CC3=C[C@H](C)OC3=O)CC(C)(C)[Si](O)(c3ccccc3)c3ccccc3)OCOC)O2)O1.
What is the InChIKey of (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one?
The InChIKey is ZFTLLAMAZDYXMY-MXENKIASSA-N. The full InChI is InChI=1S/C51H78O9Si/c1-7-8-9-10-11-21-28-44(56-37-54-5)46-30-32-48(59-46)49-33-31-47(60-49)45(57-38-55-6)29-22-13-12-16-23-40(35-41-34-39(2)58-50(41)52)36-51(3,4)61(53,42-24-17-14-18-25-42)43-26-19-15-20-27-43/h13-15,17-20,22,24-27,34,39-40,44-49,53H,7-12,16,21,23,28-33,35-38H2,1-6H3/b22-13+/t39-,40+,44+,45+,46+,47+,48+,49+/m0/s1.
What are the key properties of (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one?
(2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one has a molecular weight of 863.26 g/mol, XLogP of 9.73, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E,2R,9R)-2-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]-9-(methoxymethoxy)-9-[(2R,5R)-5-[(2R,5R)-5-[(1R)-1-(methoxymethoxy)nonyl]oxolan-2-yl]oxolan-2-yl]non-6-enyl]-2-methyl-2H-furan-5-one is sourced from PubChem (CID 89207860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).